1-(3-ethoxycyclobutyl)hex-5-yn-2-amine

C12H21NO — CID 103168673

IUPAC1-(3-ethoxycyclobutyl)hex-5-yn-2-amine
SMILESC#CCCC(N)CC1CC(OCC)C1
InChIInChI=1S/C12H21NO/c1-3-5-6-11(13)7-10-8-12(9-10)14-4-2/h1,10-12H,4-9,13H2,2H3
InChIKeyZJKFLFVRSNIZEB-UHFFFAOYSA-N
MW195.31 g/mol
LogP1.93
Rot. Bonds6

About 1-(3-ethoxycyclobutyl)hex-5-yn-2-amine

1-(3-ethoxycyclobutyl)hex-5-yn-2-amine (PubChem CID 103168673) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-(3-ethoxycyclobutyl)hex-5-yn-2-amine.

Molecular Properties

Compound Name1-(3-ethoxycyclobutyl)hex-5-yn-2-amine
PubChem CID103168673
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-(3-ethoxycyclobutyl)hex-5-yn-2-amine
SMILESC#CCCC(N)CC1CC(OCC)C1
InChIInChI=1S/C12H21NO/c1-3-5-6-11(13)7-10-8-12(9-10)14-4-2/h1,10-12H,4-9,13H2,2H3
InChIKeyZJKFLFVRSNIZEB-UHFFFAOYSA-N
XLogP1.93
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxycyclobutyl)hex-5-yn-2-amine?
The IUPAC name of 1-(3-ethoxycyclobutyl)hex-5-yn-2-amine (CID 103168673) is 1-(3-ethoxycyclobutyl)hex-5-yn-2-amine.
What is the SMILES notation for 1-(3-ethoxycyclobutyl)hex-5-yn-2-amine?
The canonical SMILES for 1-(3-ethoxycyclobutyl)hex-5-yn-2-amine is C#CCCC(N)CC1CC(OCC)C1.
What is the InChIKey of 1-(3-ethoxycyclobutyl)hex-5-yn-2-amine?
The InChIKey is ZJKFLFVRSNIZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-3-5-6-11(13)7-10-8-12(9-10)14-4-2/h1,10-12H,4-9,13H2,2H3.
What are the key properties of 1-(3-ethoxycyclobutyl)hex-5-yn-2-amine?
1-(3-ethoxycyclobutyl)hex-5-yn-2-amine has a molecular weight of 195.31 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxycyclobutyl)hex-5-yn-2-amine is sourced from PubChem (CID 103168673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).